Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50013659'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013659 (CHEMBL3264500) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013659 (CHEMBL3264500) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair